The Molecular Modelling Laboratory (MML) applies high-throughput quantum chemical modelling, Artificial Intelligence (AI) heuristics and state-of-the-art electron microscopy to the study and development of immune interventions and drug design. Quantum Immunology, MML’s flagship initiative, addresses how quantum mechanics translate into receptor-antigen triggering and how this knowledge may be applied to the therapy of infectious diseases, immune disorders, neurological conditions and aging. MML also combines theoretical modelling and Transmission Electron Microscopy (TEM) to optimize drug design through detection of new polymorphic crystal structures, stability prediction of pharmaceutical Amorphous Solid Dispersions (ASD) and computational analysis of poorly-soluble drugs.
MML also provides the R6 cluster for scientific computing, with a current capacity of 120,000 CPU cores.
Molecular Modelling Laboratory